@article{AziHirFan17,
  title = {Kapitza Thermal Resistance across Individual Grain Boundaries in Graphene},
  author = {Azizi, Khatereh and Hirvonen, Petri and Fan, Zheyong and Harju, Ari and Elder, Ken R. and {Ala-Nissila}, Tapio and Allaei, S. Mehdi Vaez},
  year = {2017},
  journal = {Carbon},
  volume = {125},
  pages = {384--390},
  doi = {10.1016/j.carbon.2017.09.059}
}

@article{BarCheDon21,
  title = {Ultrahigh {Convergent Thermal Conductivity} of {Carbon Nanotubes} from {Comprehensive Atomistic Modeling}},
  author = {Barbalinardo, Giuseppe and Chen, Zekun and Dong, Haikuan and Fan, Zheyong and Donadio, Davide},
  year = {2021},
  journal = {Physical Review Letters},
  volume = {127},
  number = {2},
  pages = {025902},
  doi = {10.1103/PhysRevLett.127.025902}
}

@article{BeaCarSob20,
  title = {Thermal Conductance of Structured Silicon Nanocrystals},
  author = {Bea, E. A. and Carusela, M. F. and Soba, A. and Monastra, A. G. and Viotti, A. M. Mancardo},
  year = {2020},
  journal = {Modelling and Simulation in Materials Science and Engineering},
  volume = {28},
  number = {7},
  pages = {075004},
 doi = {10.1088/1361-651X/aba8eb}
}

@article{BeaVioCar23,
title ={Assessment, improvement, and comparison of different computational tools used for the simulation of heat transport in nanostructures},
author = {EA Bea and A Mancardo Viotti and MF Carusela and AG Monastra and A Soba},
year = {2023},
journal = {SIMULATION},
volume = {99},
number = {3},
pages = {237-244},
doi = {10.1177/00375497211009611}
}

@article{BerKom24,
  title = {Polarizability models for simulations of finite temperature Raman spectra from machine learning molecular dynamics},
  author = {Berger, Ethan and Komsa, Hannu-Pekka},
  journal = {Phys. Rev. Mater.},
  volume = {8},
  issue = {4},
  pages = {043802},
  numpages = {15},
  year = {2024},
  month = {Apr},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevMaterials.8.043802}
}

@article{BerKunCal24,
author = {Berrens, Margaret L. and Kundu, Arpan and Calegari Andrade, Marcos F. and Pham, Tuan Anh and Galli, Giulia and Donadio, Davide},
title = {Nuclear Quantum Effects on the Electronic Structure of Water and Ice},
journal = {The Journal of Physical Chemistry Letters},
volume = {15},
number = {26},
pages = {6818-6825},
year = {2024},
doi = {10.1021/acs.jpclett.4c01315}
}

@article{BerNieLam24,
author = {Berger, Ethan and Niemelä, Juha and Lampela, Outi and Juffer, André H. and Komsa, Hannu-Pekka},
title = {Raman Spectra of Amino Acids and Peptides from Machine Learning Polarizabilities},
journal = {Journal of Chemical Information and Modeling},
volume = {64},
number = {12},
pages = {4601-4612},
year = {2024},
doi = {10.1021/acs.jcim.4c00077}
}

@article{CaoCaoZhu24,
title = {Thermal transports of 2D phosphorous carbides by machine learning molecular dynamics simulations},
author = {Chenyang Cao and Shuo Cao and YuanXu Zhu and Haikuan Dong and Yanzhou Wang and Ping Qian},
year = {2024},
journal = {International Journal of Heat and Mass Transfer},
volume = {224},
pages = {125359},
doi = {10.1016/j.ijheatmasstransfer.2024.125359}
}

@article{CheBerCha24,
author = {Chen, Zekun and Berrens, Margaret L. and Chan, Kam-Tung and Fan, Zheyong and Donadio, Davide},
title = {Thermodynamics of Water and Ice from a Fast and Scalable First-Principles Neuroevolution Potential},
journal = {Journal of Chemical \& Engineering Data},
volume = {69},
number = {1},
pages = {128-140},
year = {2024},
doi = {10.1021/acs.jced.3c00561}
}

@article{CheFanZha23,
  title = {Magic Angle in Thermal Conductivity of Twisted Bilayer Graphene},
  author = {Cheng, Yajuan and Fan, Zheyong and Zhang, Tao and Nomura, Masahiro and Volz, Sebastian and Zhu, Guimei and Li, Baowen and Xiong, Shiyun},
  year = {2023},
  journal = {Materials Today Physics},
  volume = {35},
  pages = {101093},
  doi = {10.1016/j.mtphys.2023.101093}
}

@article{CheJinZha24,
  title = {Intricate short-range order in GeSn alloys revealed by atomistic simulations with highly accurate and efficient machine-learning potentials},
  author = {Chen, Shunda and Jin, Xiaochen and Zhao, Wanyu and Li, Tianshu},
  journal = {Phys. Rev. Mater.},
  volume = {8},
  issue = {4},
  pages = {043805},
  numpages = {13},
  year = {2024},
  month = {Apr},
  doi = {10.1103/PhysRevMaterials.8.043805}
}

@article{CheSheKlo23,
  title = {Lattice dynamics and thermal transport of PbTe under high pressure},
  author = {Cheng, Ruihuan and Shen, Xingchen and Klotz, Stefan and Zeng, Zezhu and Li, Zehua and Ivanov, Alexandre and Xiao, Yu and Zhao, Li-Dong and Weber, Frank and Chen, Yue},
  journal = {Phys. Rev. B},
  volume = {108},
  pages = {104306},
  year = {2023},
  doi = {10.1103/PhysRevB.108.104306}
}

@article{CheTiaCao24,
    author = {Chen, Rongkun and Tian, Yu and Cao, Jiayi and Ren, Weina and Hu, Shiqian and Zeng, Chunhua},
    title = {Unified deep learning network for enhanced accuracy in predicting thermal conductivity of bilayer graphene, hexagonal boron nitride, and their heterostructures},
    journal = {Journal of Applied Physics},
    volume = {135},
    number = {14},
    pages = {145106},
    year = {2024},
    month = {04},
    issn = {0021-8979},
    doi = {10.1063/5.0201698}
}

@article{CheWanHan25,
author = {Chen, Fei and Wang, Han and Jiang, Yanan and Zhan, Lihua and Yang, Youliang},
title = {Development of a Neuroevolution Machine Learning Potential of Al-Cu-Li Alloys},
journal = {Metals},
volume = {15},
year = {2025},
number = {1},
doi = {10.3390/met15010048}
}

@article{CheZenWan24,
  title = {Impact of strain-insensitive low-frequency phonon modes on lattice thermal transport in ${\mathrm{A}}_{2}X{\mathrm{B}}_{6}$-type perovskites},
  author = {Cheng, Ruihuan and Zeng, Zezhu and Wang, Chen and Ouyang, Niuchang and Chen, Yue},
  year = {2024},  
  journal = {Phys. Rev. B},
  volume = {109},
  issue = {5},
  pages = {054305},
  numpages = {7},
  month = {Feb},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.109.054305}
}

@article{CheZhaXio24,
author = {Yajuan Cheng and Honggang Zhang and Shiyun Xiong and Sebastian Volz and Tao Zhang},
title = {Tuning the thermal resistance of SiGe phononic interfaces across ballistic and diffusive regimes},
journal = {International Journal of Heat and Mass Transfer},
volume = {235},
pages = {126144},
year = {2024},
issn = {0017-9310},
doi = {10.1016/j.ijheatmasstransfer.2024.126144}
}

@article{ChrJakEri24,
  title = {Machine Learning for Polaritonic Chemistry: Accessing Chemical Kinetics},
  author = {Schäfer, Christian and Fojt, Jakub and Lindgren, Eric and Erhart, Paul},
  year = {2024},  
  journal = {Journal of the American Chemical Society},
  volume = {146},
  number = {8},
  pages = {5402-5413},
  doi = {10.1021/jacs.3c12829}
}

@article{DeFanHar24,
author = {de Araujo Oliveira, Higo and Fan, Zheyong and Harju, Ari and Pereira, Luiz Felipe C.},
title = {Tuning the Thermal Conductivity of Silicon Phononic Crystals via Defect Motifs: Implications for Thermoelectric Devices and Photovoltaics},
journal = {ACS Applied Nano Materials},
volume = {0},
number = {0},
pages = {0},
year = {2024},
doi = {10.1021/acsanm.4c01875}
}

@ARTICLE{DenLiuYua24,
author={Deng, Quan and Liu, Qiang and Yuan, Ming and Duan, Xiaohui and Gan, Lin and Yang, Jinzhe and Zhao, Wenlai and Zhang, Zhenxiang and Wu, Guiming and Luk, Wayne and Fu, Haohuan and Yang, Guangwen},
journal={ IEEE Transactions on Parallel \& Distributed Systems },
title={Acceleration of Multi-Body Molecular Dynamics With Customized Parallel Dataflow},
year={2024},
volume={35},
number={12},
pages={2297-2314},
doi={10.1109/TPDS.2024.3420441}
}

@article{DonCaoYin23,
  title = {Anisotropic and High Thermal Conductivity in Monolayer Quasi-Hexagonal Fullerene: {A} Comparative Study against Bulk Phase Fullerene},
  author = {Dong, Haikuan and Cao, Chenyang and Ying, Penghua and Fan, Zheyong and Qian, Ping and Su, Yanjing},
  year = {2023},
  journal = {International Journal of Heat and Mass Transfer},
  volume = {206},
  pages = {123943},
  doi = {10.1016/j.ijheatmasstransfer.2023.123943}
}

@article{DonFanQia20,
  title = {Thermal Conductivity Reduction in Carbon Nanotube by Fullerene Encapsulation: {A} Molecular Dynamics Study},
  author = {Dong, Haikuan and Fan, Zheyong and Qian, Ping and {Ala-Nissila}, Tapio and Su, Yanjing},
  year = {2020},
  journal = {Carbon},
  volume = {161},
  pages = {800--808},
  doi = {10.1016/j.carbon.2020.01.114}
}

@article{DonFanQia22,
  title = {Exactly Equivalent Thermal Conductivity in Finite Systems from Equilibrium and Nonequilibrium Molecular Dynamics Simulations},
  author = {Dong, Haikuan and Fan, Zheyong and Qian, Ping and Su, Yanjing},
  year = {2022},
  journal = {Physica E: Low-dimensional Systems and Nanostructures},
  volume = {144},
  pages = {115410},
  doi = {10.1016/j.physe.2022.115410}
}

@article{DonFanShi18,
  title = {Equivalence of the Equilibrium and the Nonequilibrium Molecular Dynamics Methods for Thermal Conductivity Calculations: {From} Bulk to Nanowire Silicon},
  author = {Dong, Haikuan and Fan, Zheyong and Shi, Libin and Harju, Ari and {Ala-Nissila}, Tapio},
  year = {2018},
  journal = {Physical Review B},
  volume = {97},
  number = {9},
  pages = {094305},
  doi = {10.1103/PhysRevB.97.094305}
}

@article{DonHirFan18,
  title = {Heat Transport in Pristine and Polycrystalline Single-Layer Hexagonal Boron Nitride},
  author = {Dong, Haikuan and Hirvonen, Petri and Fan, Zheyong and {Ala-Nissila}, Tapio},
  year = {2018},
  journal = {Physical Chemistry Chemical Physics},
  volume = {20},
  number = {38},
  pages = {24602--24612},
  doi = {10.1039/C8CP05159C}
}

@article{DonHirFan21,
    author = {Dong, Haikuan and Hirvonen, Petri and Fan, Zheyong and Qian, Ping and Su, Yanjing and Ala-Nissila, Tapio},
    title = "{Heat transport across graphene/hexagonal-BN tilted grain boundaries from phase-field crystal model and molecular dynamics simulations}",
    journal = {Journal of Applied Physics},
    volume = {130},
    number = {23},
    pages = {235102},
    year = {2021},
    month = {12},
    doi = {10.1063/5.0069134}
}

@article{DonLiSun24,
author = {Haoyu Dong and Zhiqiang Li and Baole Sun and Yanguang Zhou and Linhua Liu and Jia-Yue Yang},
title = {Thermal transport in disordered wurtzite ScAlN alloys using machine learning interatomic potentials},
journal = {Materials Today Communications},
volume = {39},
pages = {109213},
year = {2024},
issn = {2352-4928},
doi = {10.1016/j.mtcomm.2024.109213}
}

@article{DonShiYin24,
    author = {Dong, Haikuan and Shi, Yongbo and Ying, Penghua and Xu, Ke and Liang, Ting and Wang, Yanzhou and Zeng, Zezhu and Wu, Xin and Zhou, Wenjiang and Xiong, Shiyun and Chen, Shunda and Fan, Zheyong},
    title = {Molecular dynamics simulations of heat transport using machine-learned potentials: A mini-review and tutorial on GPUMD with neuroevolution potentials},
    journal = {Journal of Applied Physics},
    volume = {135},
    number = {16},
    pages = {161101},
    year = {2024},
    month = {04},
    issn = {0021-8979},
    doi = {10.1063/5.0200833}
}

@article{DonXioFan21,
  title = {Interpretation of Apparent Thermal Conductivity in Finite Systems from Equilibrium Molecular Dynamics Simulations},
  author = {Dong, Haikuan and Xiong, Shiyun and Fan, Zheyong and Qian, Ping and Su, Yanjing and {Ala-Nissila}, Tapio},
  year = {2021},
  journal = {Physical Review B},
  volume = {103},
  number = {3},
  pages = {035417},
  doi = {10.1103/PhysRevB.103.035417}
}

@article{DuWanSun25,
title = {Thermal rectification of Sierpi\ifmmode \acute{n}\else \'{n}\fi{}ski tetrahedron fractals assembled from supertetrahedral ${T}_{2}$-type tin selenide clusters},
author = {Du, Peng-Hu and Wang, Qian and Sun, Qiang and Jena, Puru},
journal = {Phys. Rev. B},
volume = {111},
issue = {12},
pages = {L121406},
numpages = {7},
year = {2025},
month = {Mar},
doi = {10.1103/PhysRevB.111.L121406}
}

@article{DuYinZha21,
  title = {Prediction and Optimization of the Thermal Transport in Hybrid Carbon-Boron Nitride Honeycombs Using Machine Learning},
  author = {Du, Yao and Ying, Penghua and Zhang, Jin},
  year = {2021},
  journal = {Carbon},
  volume = {184},
  pages = {492--503},
  doi = {10.1016/j.carbon.2021.08.035}
}

@article{DuZhaLi23,
  title = {Low Lattice Thermal Conductivity with Two-Channel Thermal Transport in the Superatomic Crystal {PH₄AlBr₄}},
  author = {Du, Peng-Hu and Zhang, Cunzhi and Li, Tingwei and Sun, Qiang},
  year = {2023},
  journal = {Physical Review B},
  volume = {107},
  number = {15},
  pages = {155204},
  doi = {10.1103/PhysRevB.107.155204}
}

@article{EriFraLin23,
  title = {Tuning the Through-Plane Lattice Thermal Conductivity in van der Waals Structures through Rotational (Dis)ordering},
  author = {Fredrik Eriksson and Erik Fransson and Christopher Linderälv and Zheyong Fan and Paul Erhart},
  year = {2023},
  journal = {ACS Nano},
  volume = {17},
  pages = {25565},
  doi = {10.1021/acsnano.3c09717}
}

@article{EriJulPau24,
author = {Fransson, Erik and Wiktor, Julia and Erhart, Paul},
title = {Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites},
journal = {ACS Energy Letters},
volume = {9},
number = {8},
pages = {3947-3954},
year = {2024},
doi = {10.1021/acsenergylett.4c01283}
}

@article{Fan22,
  title = {Improving the Accuracy of the Neuroevolution Machine Learning Potential for Multi-Component Systems},
  author = {Fan, Zheyong},
  year = {2022},
  journal = {Journal of Physics: Condensed Matter},
  volume = {34},
  number = {12},
  pages = {125902},
  doi = {10.1088/1361-648X/ac462b}
}

@article{FanCheVie17a,
  title = {Efficient Molecular Dynamics Simulations with Many-Body Potentials on Graphics Processing Units},
  author = {Fan, Zheyong and Chen, Wei and Vierimaa, Ville and Harju, Ari},
  year = {2017},
  journal = {Computer Physics Communications},
  volume = {218},
  pages = {10--16},
  doi = {10.1016/j.cpc.2017.05.003}
}

@article{FanDonHar19,
  title = {Homogeneous nonequilibrium molecular dynamics method for heat transport and spectral decomposition with many-body potentials},
  author = {Fan, Zheyong and Dong, Haikuan and Harju, Ari and Ala-Nissila, Tapio},
  journal = {Phys. Rev. B},
  volume = {99},
  issue = {6},
  pages = {064308},
  numpages = {9},
  year = {2019},
  month = {Feb},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.99.064308}
}

@article{FanHirPer17,
  title = {Bimodal {Grain-Size Scaling} of {Thermal Transport} in {Polycrystalline Graphene} from {Large-Scale Molecular Dynamics Simulations}},
  author = {Fan, Zheyong and Hirvonen, Petri and Pereira, Luiz Felipe C. and Ervasti, Mikko M. and Elder, Ken R. and Donadio, Davide and Harju, Ari and {Ala-Nissila}, Tapio},
  year = {2017},
  journal = {Nano Letters},
  volume = {17},
  number = {10},
  pages = {5919--5924},
  doi = {10.1021/acs.nanolett.7b01742}
}

@article{FanPerHir17,
  title = {Thermal conductivity decomposition in two-dimensional materials: Application to graphene},
  author = {Fan, Zheyong and Pereira, Luiz Felipe C. and Hirvonen, Petri and Ervasti, Mikko M. and Elder, Ken R. and Donadio, Davide and Ala-Nissila, Tapio and Harju, Ari},
  journal = {Phys. Rev. B},
  volume = {95},
  issue = {14},
  pages = {144309},
  numpages = {10},
  year = {2017},
  month = {Apr},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.95.144309}
}

@article{FanPerWan15,
  title = {Force and Heat Current Formulas for Many-Body Potentials in Molecular Dynamics Simulations with Applications to Thermal Conductivity Calculations},
  author = {Fan, Zheyong and Pereira, Luiz Felipe C. and Wang, Hui-Qiong and Zheng, Jin-Cheng and Donadio, Davide and Harju, Ari},
  year = {2015},
  journal = {Physical Review B},
  volume = {92},
  number = {9},
  pages = {094301},
  doi = {10.1103/PhysRevB.92.094301}
}

@article{FanSirHar13,
  title = {Accelerated Molecular Dynamics Force Evaluation on Graphics Processing Units for Thermal Conductivity Calculations},
  author = {Fan, Zheyong and Siro, Topi and Harju, Ari},
  year = {2013},
  journal = {Computer Physics Communications},
  volume = {184},
  number = {5},
  pages = {1414--1425},
  doi = {10.1016/j.cpc.2013.01.008}
}

@article{FanTanFan24,
author = {Fang, Mandi and Tang, Shi and Fan, Zheyong and Shi, Yao and Xu, Nan and He, Yi},
title = {Transferability of Machine Learning Models for Predicting Raman Spectra},
journal = {The Journal of Physical Chemistry A},
volume = {128},
number = {12},
pages = {2286-2294},
year = {2024},
doi = {10.1021/acs.jpca.3c07109}
}

@article{FanVieHar18,
  title = {{GPUQT}: {An} Efficient Linear-Scaling Quantum Transport Code Fully Implemented on Graphics Processing Units},
  author = {Fan, Zheyong and Vierimaa, Ville and Harju, Ari},
  year = {2018},
  journal = {Computer Physics Communications},
  volume = {230},
  pages = {113--120},
  doi = {10.1016/j.cpc.2018.04.013}
}

@article{FanWanGu19,
  title = {A Minimal {Tersoff} Potential for Diamond Silicon with Improved Descriptions of Elastic and Phonon Transport Properties},
  author = {Fan, Zheyong and Wang, Yanzhou and Gu, Xiaokun and Qian, Ping and Su, Yanjing and {Ala-Nissila}, Tapio},
  year = {2019},
  journal = {Journal of Physics: Condensed Matter},
  volume = {32},
  number = {13},
  pages = {135901},
  doi = {10.1088/1361-648X/ab5c5f}
}

@article{FanWanYin22,
  title = {{GPUMD}: {A} Package for Constructing Accurate Machine-Learned Potentials and Performing Highly Efficient Atomistic Simulations},
  author = {Fan, Zheyong and Wang, Yanzhou and Ying, Penghua and Song, Keke and Wang, Junjie and Wang, Yong and Zeng, Zezhu and Xu, Ke and Lindgren, Eric and Rahm, J. Magnus and Gabourie, Alexander J. and Liu, Jiahui and Dong, Haikuan and Wu, Jianyang and Chen, Yue and Zhong, Zheng and Sun, Jian and Erhart, Paul and Su, Yanjing and {Ala-Nissila}, Tapio},
  year = {2022},
  journal = {The Journal of Chemical Physics},
  volume = {157},
  number = {11},
  pages = {114801},
  doi = {10.1063/5.0106617}
}

@article{FanUppHar17,
  doi = {10.1088/2053-1583/aa529b},
  year = {2017},
  month = {jan},
  publisher = {IOP Publishing},
  volume = {4},
  number = {2},
  pages = {025004},
  author = {Zheyong Fan and Andreas Uppstu and Ari Harju},
  title = {Dominant source of disorder in graphene: charged impurities or ripples?},
  journal = {2D Materials}
}

@article{FanXiaWan24,
author = {Zheyong Fan and Yang Xiao and Yanzhou Wang and Penghua Ying and Shunda Chen and Haikuan Dong},
title = {Combining linear-scaling quantum transport and machine-learning molecular dynamics to study thermal and electronic transports in complex materials},
journal = {Journal of Physics: Condensed Matter},
year = {2024},
month = {mar},
publisher = {IOP Publishing},
volume = {36},
number = {24},
pages = {245901},
doi = {10.1088/1361-648X/ad31c2}
}

@article{FanYinFan24,
  title = {Anomalous strain-dependent thermal conductivity in the metal-organic framework HKUST-1},
  author = {Fan, Hongzhao and Ying, Penghua and Fan, Zheyong and Chen, Yue and Li, Zhigang and Zhou, Yanguang},
  year = {2024},
  journal = {Phys. Rev. B},
  volume = {109},
  issue = {4},
  pages = {045424},
  numpages = {12},
  month = {Jan},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.109.045424}
}

@article{FanZenZha21b,
  title = {Neuroevolution Machine Learning Potentials: {Combining} High Accuracy and Low Cost in Atomistic Simulations and Application to Heat Transport},
  author = {Fan, Zheyong and Zeng, Zezhu and Zhang, Cunzhi and Wang, Yanzhou and Song, Keke and Dong, Haikuan and Chen, Yue and {Ala-Nissila}, Tapio},
  year = {2021},
  journal = {Physical Review B},
  volume = {104},
  number = {10},
  pages = {104309},
  doi = {10.1103/PhysRevB.104.104309}
}

@article{FenZhaWan22,
  title = {Thermal Transport of Bilayer Graphene: A Homogeneous Nonequilibrium Molecular Dynamics Study},
  author = {Feng, Hao and Zhang, Kai and Wang, Xin and Zhang, Guiqing and Guo, Xiaoyong},
  year = {2022},
  journal = {Physica Scripta},
  volume = {97},
  number = {4},
  pages = {045704},
  doi = {10.1088/1402-4896/ac5af0}
}

@article{FinLavWei24,
author = {Fine, Lucas and Lavén, Rasmus and Wei, Zefeng and Tsumori, Tatsuya and Kageyama, Hiroshi and Kajimoto, Ryoichi and Jimenéz-Ruiz, Mónica and Koza, Michael Marek and Karlsson, Maths},
title={Configuration and Dynamics of Hydride Ions in the Nitride-Hydride Catalyst Ca3CrN3H},
journal={Chemistry of Materials},
year={2024},
month={Dec},
day={11},
doi={10.1021/acs.chemmater.4c02897}
}

@article{FolCheBar24,
author = {Folkner, Dylan A. and Chen, Zekun and Barbalinardo, Giuseppe and Knoop, Florian and Donadio, Davide},
title = {Elastic moduli and thermal conductivity of quantum materials at finite temperature},
journal = {Journal of Applied Physics},
volume = {136},
number = {22},
pages = {221101},
year = {2024},
month = {12},
doi = {10.1063/5.0238723}
}

@article{FraRahWik23,
  author = {Fransson, Erik and Rahm, J. Magnus and Wiktor, Julia and Erhart, Paul},
  title = {Revealing the Free Energy Landscape of Halide Perovskites: Metastability and Transition Characters in CsPbBr3 and MAPbI3},
  journal = {Chemistry of Materials},
  volume = {35},
  pages = {8229-8238},
  year = {2023},
  doi = {10.1021/acs.chemmater.3c01740}
}

@article{FraRosEri23,
  title = {Limits of the phonon quasi-particle picture at the cubic-to-tetragonal phase transition in halide perovskites},
  author = {Erik Fransson and Petter Rosander and Fredrik Eriksson and J. Magnus Rahm and Terumasa Tadano and Paul Erhart},
  year = {2023},
  volume = {6},
  pages = {173},
  journal = {Commun Phys},
  doi = {10.1038/s42005-023-01297-8}
}

@article{FraWikErh23,
  author = {Fransson, Erik and Wiktor, Julia and Erhart, Paul},
  title = {Phase Transitions in Inorganic Halide Perovskites from Machine-Learned Potentials},
  journal = {The Journal of Physical Chemistry C},
  volume = {127},
  pages = {13773-13781},
  year = {2023},
  doi = {10.1021/acs.jpcc.3c01542}
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}

@article{RuQiSun24,
author = {Ru, Guoliang and Qi, Weihong and Sun, Shu and Tang, Kewei and Du, Chengfeng and Liu, Weimin},
title = {Interlayer Friction and Adhesion Effects in Penta-PdSe2-Based van der Waals Heterostructures},
year = {2024},
journal = {Advanced Science},
volume = {11},
number = {34},
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doi = {10.1002/advs.202400395},
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@article{SeiGhaKat25,
author = {Seifi, Alireza and Ghasemi, Mahyar and Kateb, Movaffaq and Marashi, Pirooz},
title = {Challenges in determining the thermal conductivity of core–shell nanowires by atomistic simulation},
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pages = {124706},
year = {2025},
month = {03},
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@article{ShaDaiChe22,
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  journal = {Diamond and Related Materials},
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}

@article{ShaDaiChe23,
  title = {Phonon Thermal Transport in Two-Dimensional {PbTe} Monolayers via Extensive Molecular Dynamics Simulations with a Neuroevolution Potential},
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@article{ShaGuo22,
  title = {Thermal Transport in Two-Dimensional Carbon Nitrides: {A} Comparative Molecular Dynamics Study},
  author = {Sha, Wenhao and Guo, Fenglin},
  year = {2022},
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@Article{ShiCheDon23,
author ={Shi, Yongbo and Chen, Yuanyuan and Dong, Haikuan and Wang, Hao and Qian, Ping},
title  ={Investigation of phase transition{,} mechanical behavior and lattice thermal conductivity of halogen perovskites using machine learning interatomic potentials},
journal  ={Phys. Chem. Chem. Phys.},
year  ={2023},
volume  ={25},
issue  ={44},
pages  ={30644-30655},
publisher  ={The Royal Society of Chemistry},
doi  ={10.1039/D3CP04657E}
}

@article{ShiCheWan23,
  title = {Investigation of the Mechanical and Transport Properties of {{InGeX₃}} ({{X}} = {{S}}, {{Se}} and {{Te}}) Monolayers Using Density Functional Theory and Machine Learning},
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  year = {2023},
  journal = {Physical Chemistry Chemical Physics},
  doi = {10.1039/D3CP01441J}
}

@article{ShiLiaWan23,
  title = {Double-Shock Compression Pathways from Diamond to BC8 Carbon},
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@article{SoLee24,
title = {Unraveling interfacial thermal transport in β-Ga2O3/h-BN van der Waals heterostructures},
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year = {2024},
issn = {2542-5293},
doi = {10.1016/j.mtphys.2024.101506}
}

@article{SonSunChe24,
author = {Sonti, Siddharth and Sun, Chenghan and Chen, Zekun and Kowalski, Robert Michael and Kowalski, Joseph S. and Donadio, Davide and Ahn, Surl-Hee and Kulkarni, Ambarish R.},
title = {Stability and Dynamics of Zeolite-Confined Gold Nanoclusters},
journal = {Journal of Chemical Theory and Computation},
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@article{SonZhaLiu24,
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title = {General-purpose machine-learned potential for 16 elemental metals and their alloys},
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@Article{SoSeoLee24,
author ={So, Soonsung and Seol, Jae Hun and Lee, Joo-Hyoung},
title  ={Quasiballistic thermal transport in submicron-scale graphene nanoribbons at room-temperature},
journal  ={Nanoscale Adv.},
year  ={2024},
volume  ={6},
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pages  ={2919-2927},
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@article{SuCheWan23,
  title = {Origin of low lattice thermal conductivity and mobility of lead-free halide double perovskites},
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@article{SunGoeKul24,
author = {Sun, Chenghan and Goel, Rajat and Kulkarni, Ambarish R.},
title = {Developing Cheap but Useful Machine Learning-Based Models for Investigating High-Entropy Alloy Catalysts},
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@article{SunQiLia23,
author = {Sun, Zhanpeng and Qi, Zijun and Liang, Kang and Sun, Xiang and Zhang, Zhaofu and Li, Lijie and Wang, Qijun and Zhang, Guoqing and Wu, Gai and Shen, Wei},
title = "{A neuroevolution potential for predicting the thermal conductivity of α, β, and ε-Ga2O3}",
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pages = {192202},
year = {2023},
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@article{SunSonQi25,
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title = {Heat transport exploration through the GaN/diamond interfaces using machine learning potential},
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volume = {241},
pages = {126724},
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@article{SunSunQi24,
title = {Investigating thermal transport across the AlN/diamond interface via the machine learning potential},
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pages = {111303},
year = {2024},
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@article{SunZhaQi24,
author = {Sun, Zhanpeng and Zhang, Dongliang and Qi, Zijun and Wang, Qijun and Sun, Xiang and Liang, Kang and Dong, Fang and Zhao, Yuan and Zou, Diwei and Li, Lijie and Wu, Gai and Shen, Wei and Liu, Sheng},
title = {Insight into Interfacial Heat Transfer of β-Ga2O3/Diamond Heterostructures via the Machine Learning Potential},
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pages = {31666-31676},
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@article{TanWanHe24,
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@article{TanZheSon24,
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    title = {In-plane thermal conductivity of hexagonal boron nitride from 2D to 3D},
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@article{TiaDonZha24,
author = {Heqing Tian and Wenhao Dong and Wenguang Zhang and Chaxiu Guo},
title = {Machine learning techniques to probe the properties of molten salt phase change materials for thermal energy storage},
journal = {Cell Reports Physical Science},
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year = {2024},
issn = {2666-3864},
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@article{TimNguEsf24,
author = {Timalsina, B. and Nguyen, H. G. and Esfarjani, K.},
title = "{Neuroevolution machine learning potential to study high temperature deformation of entropy-stabilized oxide MgNiCoCuZnO5}",
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volume = {136},
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@article{WanCheFan21,
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}

@article{WanCheZho25,
author = {Wang, Lin-Di and Cheng, Ying-Bin and Zhou, Jian},
title = {Molecular dynamics study on phonon coherent transport in III–V semiconductor superlattices},
journal = {Journal of Applied Physics},
volume = {137},
number = {11},
pages = {115103},
year = {2025},
month = {03},
issn = {0021-8979},
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@article{WanFanQia23,
  title = {Quantum-Corrected Thickness-Dependent Thermal Conductivity in Amorphous Silicon Predicted by Machine Learning Molecular Dynamics Simulations},
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  year = {2023},
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@article{WanFanQia25,
title = {Density dependence of thermal conductivity in nanoporous and amorphous carbon with machine-learned molecular dynamics},
author = {Wang, Yanzhou and Fan, Zheyong and Qian, Ping and Caro, Miguel A. and Ala-Nissila, Tapio},
journal = {Phys. Rev. B},
volume = {111},
pages = {094205},
numpages = {15},
year = {2025},
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@article{WanLiGuo25,
author = {Jing Wan and Guanting Li and Zeyu Guo and Huasong Qin},
title = {Thermal transport in C6N7 monolayer: a machine learning based molecular dynamics study},
journal = {Journal of Physics: Condensed Matter},
doi = {10.1088/1361-648X/ad81a6},
year = {2024},
month = {oct},
volume = {37},
number = {2},
pages = {025301}
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@article{WanLiZha25,
author = {Wang, Bing and Li, Kaiqi and Zhang, Weiming and Sun, Yuqi and Zhou, Jian and Sun, Zhimei},
title = {Thermal Transport of GeTe/Sb2Te3 Superlattice by Large-Scale Molecular Dynamics with Machine-Learned Potential},
journal = {The Journal of Physical Chemistry C},
volume = {129},
number = {13},
pages = {6386-6396},
year = {2025},
doi = {10.1021/acs.jpcc.4c07570}
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@article{WanTiaZho24,
author = {Wang, Chenyu and Tian, Wei and Zhou, Ke},
title = {Ab Initio Simulation of Liquid Water without Artificial High Temperature},
journal = {Journal of Chemical Theory and Computation},
volume = {20},
number = {18},
pages = {8202-8213},
year = {2024},
doi = {10.1021/acs.jctc.4c00650}
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@article{WanXieYan25,
title = {Strong Orbital-Lattice Coupling Induces Glassy Thermal Conductivity in High-Symmetry Single Crystal ${\mathrm{BaTiS}}_{3}$},
author = {Wang, Yan and Xie, Lin and Yang, Haobo and Hu, Mingyuan and Qian, Xin and Yang, Ronggui and He, Jiaqing},
journal = {Phys. Rev. X},
volume = {15},
issue = {1},
pages = {011066},
numpages = {12},
year = {2025},
month = {Mar},
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}

@article{WanWanChi23,
  title = {Phonon transport in freestanding ${\text{SrTiO}}_{3}$ down to the monolayer limit},
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  journal = {Phys. Rev. B},
  volume = {108},
  pages = {115435},
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@article{WanWanWan22,
  title = {Pressure {Stabilized Lithium-Aluminum Compounds} with {Both Superconducting} and {Superionic Behaviors}},
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  year = {2022},
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@article{WanYanYin24,
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    year = {2024},
    journal = {Journal of Applied Physics},
    volume = {135},
    number = {6},
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    issn = {0021-8979},
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}

@article{WanYinZha24,
  title={The thermoelastic properties of monolayer covalent organic frameworks studied by machine-learning molecular dynamics},
  author={Wang, Bing and Ying, Penghua and Zhang, Jin},
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  journal={Nanoscale},
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}

@article{WanYuZho24,
author = {Wang, Rui and Yu, Hongyu and Zhong, Yang and Xiang, Hongjun},
title = {Identifying Direct Bandgap Silicon Structures with High-Throughput Search and Machine Learning Methods},
journal = {The Journal of Physical Chemistry C},
volume = {128},
number = {30},
pages = {12677-12685},
year = {2024},
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@article{WeiHuBao23,
  title = {Influence of Point Defects and Multiscale Pores on the Different Phonon Transport Regimes},
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@article{WikFraKub23,
  author = {Wiktor, Julia and Fransson, Erik and Kubicki, Dominik and Erhart, Paul},
  title = {Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations},
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}

@article{WuCheHua24,
  title = {Phonon resonance effect and defect scattering in covalently bonded carbon nanotube networks},
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}

@article{WuHan20,
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  author = {Wu, Xin and Han, Qiang},
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@article{WuHan20a,
  title = {Thermal Conductivity of Defective Graphene: An Efficient Molecular Dynamics Study Based on Graphics Processing Units},
  author = {Wu, Xin and Han, Qiang},
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  number = {21},
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@article{WuHan21,
  title = {Semidefective {Graphene}/h-{BN In-Plane Heterostructures}: {Enhancing Interface Thermal Conductance} by {Topological Defects}},
  author = {Wu, Xin and Han, Qiang},
  year = {2021},
  journal = {The Journal of Physical Chemistry C},
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  number = {4},
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@article{WuHan21a,
  title = {Phonon {Thermal Transport} across {Multilayer Graphene}/{Hexagonal Boron Nitride} van Der {Waals Heterostructures}},
  author = {Wu, Xin and Han, Qiang},
  year = {2021},
  journal = {ACS Applied Materials \& Interfaces},
  volume = {13},
  number = {27},
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@article{WuHan22,
  title = {Transition from Incoherent to Coherent Phonon Thermal Transport across Graphene/h-{BN} van Der {Waals} Superlattices},
  author = {Wu, Xin and Han, Qiang},
  year = {2022},
  journal = {International Journal of Heat and Mass Transfer},
  volume = {184},
  pages = {122390},
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@article{WuHan22a,
  title = {Maximum Thermal Conductivity of Multilayer Graphene with Periodic Two-Dimensional Empty Space},
  author = {Wu, Xin and Han, Qiang},
  year = {2022},
  journal = {International Journal of Heat and Mass Transfer},
  volume = {191},
  pages = {122829},
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}

@article{WuHan22b,
  title = {Tunable Anisotropic In-Plane Thermal Transport of Multilayer Graphene Induced by {2D} Empty Space: {Insights} from Interfaces},
  author = {Wu, Xin and Han, Qiang},
  year = {2022},
  journal = {Surfaces and Interfaces},
  volume = {33},
  pages = {102296},
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}

@article{WuHuaYan23,
  title = {Suppressed thermal transport in mathematically inspired 2D heterosystems},
  author = {Xin Wu and Xin Huang and Lei Yang and Zhongwei Zhang and Yangyu Guo and Sebastian Volz and Qiang Han and Masahiro Nomura},
  journal = {Carbon},
  volume = {213},
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@article{WuKanYu24,
title = {Thermal transport across armchair–zigzag graphene homointerface},
author = {Wu, Shuai and Kang, Dongdong and Yu, Xiaoxiang and Dai, Jiayu},
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volume = {125},
number = {14},
pages = {142206},
year = {2024},
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doi = {10.1063/5.0229671}
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@article{WuLiuWei24,
  title={Unexpected reduction in thermal conductivity observed in graphene/h-BN heterostructures},
  author={Wu, Zhang and Liu, Rumeng and Wei, Ning and Wang, Lifeng},
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  journal={Physical Chemistry Chemical Physics},
  volume={26},
  number={5},
  pages={3823--3831},
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@article{WuYinLi23,
  title = {Dual Effects of Hetero-Interfaces on Phonon Thermal Transport across Graphene/{{C₃N}} Lateral Superlattices},
  author = {Wu, Xin and Ying, Penghua and Li, Chunlei and Han, Qiang},
  year = {2023},
  journal = {International Journal of Heat and Mass Transfer},
  volume = {201},
  pages = {123643},
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@article{WuWuHua24,
title = {Isotope interface engineering for thermal transport suppression in cryogenic graphene},
author = {Xin Wu and Yunhui Wu and Xin Huang and Zheyong Fan and Sebastian Volz and Qiang Han and Masahiro Nomura},
journal = {Materials Today Physics},
volume = {46},
pages = {101500},
year = {2024},
issn = {2542-5293},
doi = {10.1016/j.mtphys.2024.101500}
}

@article{WuWuLia,
title = {Phonon coherence and minimum thermal conductivity in disordered superlattices},
author = {Wu, Xin and Wu, Zhang and Liang, Ting and Fan, Zheyong and Xu, Jianbin and Nomura, Masahiro and Ying, Penghua},
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year = {2025},
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doi = {10.1103/PhysRevB.111.085413}
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@article{WuZhoDon24,
    author = {Wu, Xiguang and Zhou, Wenjiang and Dong, Haikuan and Ying, Penghua and Wang, Yanzhou and Song, Bai and Fan, Zheyong and Xiong, Shiyun},
    title = {Correcting force error-induced underestimation of lattice thermal conductivity in machine learning molecular dynamics},
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@article{XioQiLia23,
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year = {2023},
month = {dec},
publisher = {Chinese Physical Society and IOP Publishing Ltd},
volume = {32},
number = {12},
pages = {128101},
journal = {Chinese Physics B},
doi = {10.1088/1674-1056/ace4b4}
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@article{XuFanZha18,
  title = {Thermal Transport Properties of Single-Layer Black Phosphorus from Extensive Molecular Dynamics Simulations},
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title = {Tensorial Properties via the Neuroevolution Potential Framework: Fast Simulation of Infrared and Raman Spectra},
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publisher={American Chemical Society},
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title = {Two-mode terms in Wigner transport equation elucidate anomalous thermal transport in amorphous silicon},
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month = {dec},
publisher = {IOP Publishing},
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@article{YinLiaDu22,
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@article{ZhaSunChe24,
title = {Ultralow lattice thermal conductivity in quasi-one-dimensional $\mathrm{Bi}{\mathrm{I}}_{3}$ with suppressed phonon coherence},
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@article{ZhaYiGuo24,
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@article{ZhaZhaBon24,
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@article{ZhaZhaLi24,
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@article{ZhoLiaWu25,
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@article{ZhoLiuTan25,
author = {Zhou, Xiaoye and Liu, Yuqi and Tang, Benrui and Wang, Junyuan and Dong, Haikuan and Xiu, Xiaoming and Chen, Shunda and Fan, Zheyong},
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@article{ZhoSon24,
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 }

@article{ZhoXuChe25,
author = {Xianteng Zhou and Yuanji Xu and Yue Chen and Fuyang Tian},
title = {Mechanism on lattice thermal conductivity of carbon-vacancy and porous medium entropy ceramics},
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pages = {116568},
year = {2025},
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@Article{ZhoZenSon23,
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